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10544225676
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note
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31P MAS NMR spectra were obtained at several different sample spinning speeds in order to identify isotropic peaks. As expected, the extremely large CSA in 1-4 makes the MAS NMR spectra of them very sensitive to the setting of the magic angle. It was noted that a deviation of 0.01° from the magic angle can cause observable broadenings or even splittings of the peaks in the MAS spectra.
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11
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10544219530
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note
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3; full details to appear in an upcoming full paper by Johnson, M. J. A.; Odom, A. L.; and Cummins, C. C.
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10544245538
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GAUSSIAN94/Version-D.3; Fresch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheesemen, J. R.; Keith, T. A.; Petersson, J. A.; Montgomery, J. A.; Raghavachari, K.; AlLaham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; DeFrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzales, C.; Pople, J. A.; Gaussian, Inc.: Pittsburgh, PA, 1995.
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Robb, M.A.6
Cheesemen, J.R.7
Keith, T.A.8
Petersson, J.A.9
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Raghavachari, K.11
Allaham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
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Defrees, D.J.30
Baker, J.31
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more..
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26
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0040110575
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Pergamon Press: Oxford
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2 and PN, see: International Tables of Selected Constants. 17. Spectrascopic Data Relative to Diatomic Molecules. Rosen, B. N. Y., Ed.; Pergamon Press: Oxford, 1970. For PCH, see: Johns, J. W. C.; Shurvell, H. F.; Tyler, J. K. Can. J. Phys. 1969, 47, 893.
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International Tables of Selected Constants. 17. Spectrascopic Data Relative to Diatomic Molecules.
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Rosen, B.N.Y.1
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27
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0000408866
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2 and PN, see: International Tables of Selected Constants. 17. Spectrascopic Data Relative to Diatomic Molecules. Rosen, B. N. Y., Ed.; Pergamon Press: Oxford, 1970. For PCH, see: Johns, J. W. C.; Shurvell, H. F.; Tyler, J. K. Can. J. Phys. 1969, 47, 893.
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Johns, J.W.C.1
Shurvell, H.F.2
Tyler, J.K.3
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29
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10544240327
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note
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There is an occupied MO of higher energy strongly localized on the N atoms, which is irrelevant to the present study. The P 3s lone pair MOs are lower in energy and need not be considered.
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